(3E,5Z)-3-(trifluoromethyl)octa-3,5-diene

C9H13F3 — CID 89006934

IUPAC(3E,5Z)-3-(trifluoromethyl)octa-3,5-diene
SMILESCC/C=C\C=C(/CC)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-3-5-6-7-8(4-2)9(10,11)12/h5-7H,3-4H2,1-2H3/b6-5-,8-7+
InChIKeyZUYDEZPJZSZWSE-IGTJQSIKSA-N
MW178.20 g/mol
LogP3.85
Rot. Bonds3

About (3E,5Z)-3-(trifluoromethyl)octa-3,5-diene

(3E,5Z)-3-(trifluoromethyl)octa-3,5-diene (PubChem CID 89006934) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is (3E,5Z)-3-(trifluoromethyl)octa-3,5-diene.

Molecular Properties

Compound Name(3E,5Z)-3-(trifluoromethyl)octa-3,5-diene
PubChem CID89006934
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name(3E,5Z)-3-(trifluoromethyl)octa-3,5-diene
SMILESCC/C=C\C=C(/CC)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-3-5-6-7-8(4-2)9(10,11)12/h5-7H,3-4H2,1-2H3/b6-5-,8-7+
InChIKeyZUYDEZPJZSZWSE-IGTJQSIKSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-(trifluoromethyl)octa-3,5-diene?
The IUPAC name of (3E,5Z)-3-(trifluoromethyl)octa-3,5-diene (CID 89006934) is (3E,5Z)-3-(trifluoromethyl)octa-3,5-diene.
What is the SMILES notation for (3E,5Z)-3-(trifluoromethyl)octa-3,5-diene?
The canonical SMILES for (3E,5Z)-3-(trifluoromethyl)octa-3,5-diene is CC/C=C\C=C(/CC)C(F)(F)F.
What is the InChIKey of (3E,5Z)-3-(trifluoromethyl)octa-3,5-diene?
The InChIKey is ZUYDEZPJZSZWSE-IGTJQSIKSA-N. The full InChI is InChI=1S/C9H13F3/c1-3-5-6-7-8(4-2)9(10,11)12/h5-7H,3-4H2,1-2H3/b6-5-,8-7+.
What are the key properties of (3E,5Z)-3-(trifluoromethyl)octa-3,5-diene?
(3E,5Z)-3-(trifluoromethyl)octa-3,5-diene has a molecular weight of 178.20 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-(trifluoromethyl)octa-3,5-diene is sourced from PubChem (CID 89006934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).